density functional theory

Label

• density functional theory (literal)

Membro di

• Keywords of "Analysis of the Electronic Circular Dichroism Spectrum of (-)-[9](2,5)Pyridinophane" (Insieme di parole chiave)
• Keywords of "Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality" (Insieme di parole chiave)
• Keywords of "Recoil frame photoelectron angular distributions of BF3: A sensitive probe of the shape resonance in the F 1s continuum" (Insieme di parole chiave)
• Keywords of "Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin" (Insieme di parole chiave)
• Parole chiave di "Enhanced Chemical Reactivity of Under-Coordinated Atoms at Pt-Rh Bimetallic Surfaces: A Spectroscopic Characterization" (Insieme di parole chiave)
• Parole chiave di "Improving atomization energies of molecules and solids with a spin-dependent gradient correction from one-electron density analysis" (Insieme di parole chiave)
• Keywords of "Frozen density embedding with non-integer subsystems' particle numbers" (Insieme di parole chiave)
• Parole chiave di "Coupled Theoretical and Experimental Studies for the Radiation Hardening of Silica-Based Optical Fibers" (Insieme di parole chiave)
• Parole chiave di "G-quartet biomolecular nanowires" (Insieme di parole chiave)
• Parole chiave di "Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes" (Insieme di parole chiave)
• Parole chiave di "Valence electronic structure of the indene molecule: Experiment vs. GW calculations" (Insieme di parole chiave)
• Parole chiave di "Ab initio simulations of the Ag(111)/Al2O3 interface at intermediate oxygen partial pressures." (Insieme di parole chiave)
• Keywords of "Optimized effective potential method based on spin-resolved components of the second-order correlation energy in density functional theory" (Insieme di parole chiave)
• Keywords of "Ab initio study of excited state electronic circular dichroism. Two prototype cases: Methyl oxirane and R-(+)-1,1 '-bi(2-naphthol)" (Insieme di parole chiave)
• Parole chiave di "Gas-phase acidity of proline from density functional computations" (Insieme di parole chiave)
• Parole chiave di "CVD precursors for transition metal oxide nanostructures: Molecular properties, surface behavior and temperature effects" (Insieme di parole chiave)
• Parole chiave di "Self-assembled guanine ribbons as wide-bandgap semiconductors" (Insieme di parole chiave)
• Parole chiave di "Modification of Molecular Spin Crossover in Ultrathin Films" (Insieme di parole chiave)
• Keywords of "Nonuniform Scaling Applied to Surface Energies of Transition Metals" (Insieme di parole chiave)
• Parole chiave di "Relating Energy Level Alignment and Amine-Linked Single Molecule Junction Conductance" (Insieme di parole chiave)
• Keywords of "Structure and X-ray spectrum of crystalline poly(3-hexylthiophene) from DFT-van der Waals calculations" (Insieme di parole chiave)
• Keywords of "Adsorption modes of cysteine on Au(111): Thiolate, amino-thiolate, disulfide" (Insieme di parole chiave)
• Parole chiave di "Regioselectivity of arylazide cycloaddition to methyl propiolate in aqueous media: experimental evidences versus local DFT HSAB principle" (Insieme di parole chiave)
• Keywords of "Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations" (Insieme di parole chiave)
• Keywords of "Spin-dependent gradient correction for more accurate atomization energies of molecules" (Insieme di parole chiave)
• Parole chiave di "Density functional computations of proton affinity and gas-phase basicity of proline" (Insieme di parole chiave)
• Parole chiave di "Accelerating GW calculations with optimal polarizability basis" (Insieme di parole chiave)
• Parole chiave di "Cavitation of electron bubbles in liquid parahydrogen" (Insieme di parole chiave)
• Keywords of "CNN Pincer Ruthenium Catalysts for Hydrogenation and Transfer Hydrogenation of Ketones: Experimental and Computational Studies" (Insieme di parole chiave)
• Keywords of "Metal Tungstates at the Ultimate Two-Dimensional Limit: Fabrication of a CuWO4 Nanophase" (Insieme di parole chiave)
• Parole chiave di "Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory" (Insieme di parole chiave)
• Keywords of "Direct observation of Young's double-slit interferences in vibrationally resolved photoionization of diatomic molecules" (Insieme di parole chiave)
• Parole chiave di "A density difference based analysis of orbital-dependent exchange-correlation functionals" (Insieme di parole chiave)
• Keywords of "Semilocal dynamical correlation with increased localization" (Insieme di parole chiave)
• Parole chiave di "Torsional potential of pi-conjugated molecules using the localized Hartree-Fock Kohn-Sham exchange potential" (Insieme di parole chiave)
• Keywords of "Unit Cell Structure of Crystal Polytypes in InAs and InSb Nanowires" (Insieme di parole chiave)
• Parole chiave di "Competitive Hydrogen-Bonding Interactions in Modified Polymer Membranes: A Density Functional Theory Investigation" (Insieme di parole chiave)
• Keywords of "Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form" (Insieme di parole chiave)
• Keywords of "Highly conductive self-assembled nanoribbons of coordination polymers" (Insieme di parole chiave)
• Keywords of "Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals" (Insieme di parole chiave)
• Keywords of "Accurate ionization potential of gold anionic clusters from density functional theory and many-body perturbation theory" (Insieme di parole chiave)
• Keywords of "Local Electronic Structure and Density of Edge and Facet Atoms at Rh Nanoclusters Self-Assembled on a Graphene Template" (Insieme di parole chiave)
• Keywords of "Interplay between Charge Order, Ferroelectricity, and Ferroelasticity: Tungsten Bronze Structures as a Playground for Multiferroicity" (Insieme di parole chiave)

Value

• density functional theory (literal)

Incoming links:

Ha membro

• Parole chiave di "Self-assembled guanine ribbons as wide-bandgap semiconductors" (Insieme di parole chiave)
• Keywords of "Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations" (Insieme di parole chiave)
• Keywords of "Recoil frame photoelectron angular distributions of BF3: A sensitive probe of the shape resonance in the F 1s continuum" (Insieme di parole chiave)
• Keywords of "Adsorption modes of cysteine on Au(111): Thiolate, amino-thiolate, disulfide" (Insieme di parole chiave)
• Parole chiave di "Coupled Theoretical and Experimental Studies for the Radiation Hardening of Silica-Based Optical Fibers" (Insieme di parole chiave)
• Keywords of "Analysis of the Electronic Circular Dichroism Spectrum of (-)-[9](2,5)Pyridinophane" (Insieme di parole chiave)
• Parole chiave di "A density difference based analysis of orbital-dependent exchange-correlation functionals" (Insieme di parole chiave)
• Parole chiave di "G-quartet biomolecular nanowires" (Insieme di parole chiave)
• Parole chiave di "Density functional computations of proton affinity and gas-phase basicity of proline" (Insieme di parole chiave)
• Keywords of "Ab initio study of excited state electronic circular dichroism. Two prototype cases: Methyl oxirane and R-(+)-1,1 '-bi(2-naphthol)" (Insieme di parole chiave)
• Keywords of "Frozen density embedding with non-integer subsystems' particle numbers" (Insieme di parole chiave)
• Parole chiave di "Improving atomization energies of molecules and solids with a spin-dependent gradient correction from one-electron density analysis" (Insieme di parole chiave)
• Parole chiave di "Cavitation of electron bubbles in liquid parahydrogen" (Insieme di parole chiave)
• Keywords of "Semilocal dynamical correlation with increased localization" (Insieme di parole chiave)
• Keywords of "Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form" (Insieme di parole chiave)
• Keywords of "Local Electronic Structure and Density of Edge and Facet Atoms at Rh Nanoclusters Self-Assembled on a Graphene Template" (Insieme di parole chiave)
• Keywords of "Metal Tungstates at the Ultimate Two-Dimensional Limit: Fabrication of a CuWO4 Nanophase" (Insieme di parole chiave)
• Parole chiave di "Modification of Molecular Spin Crossover in Ultrathin Films" (Insieme di parole chiave)
• Keywords of "Nonuniform Scaling Applied to Surface Energies of Transition Metals" (Insieme di parole chiave)
• Parole chiave di "Enhanced Chemical Reactivity of Under-Coordinated Atoms at Pt-Rh Bimetallic Surfaces: A Spectroscopic Characterization" (Insieme di parole chiave)
• Keywords of "Spin-dependent gradient correction for more accurate atomization energies of molecules" (Insieme di parole chiave)
• Parole chiave di "Torsional potential of pi-conjugated molecules using the localized Hartree-Fock Kohn-Sham exchange potential" (Insieme di parole chiave)
• Keywords of "CNN Pincer Ruthenium Catalysts for Hydrogenation and Transfer Hydrogenation of Ketones: Experimental and Computational Studies" (Insieme di parole chiave)
• Parole chiave di "CVD precursors for transition metal oxide nanostructures: Molecular properties, surface behavior and temperature effects" (Insieme di parole chiave)
• Parole chiave di "Ab initio simulations of the Ag(111)/Al2O3 interface at intermediate oxygen partial pressures." (Insieme di parole chiave)
• Keywords of "Direct observation of Young's double-slit interferences in vibrationally resolved photoionization of diatomic molecules" (Insieme di parole chiave)
• Parole chiave di "Gas-phase acidity of proline from density functional computations" (Insieme di parole chiave)
• Parole chiave di "Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory" (Insieme di parole chiave)
• Keywords of "Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin" (Insieme di parole chiave)
• Keywords of "Structure and X-ray spectrum of crystalline poly(3-hexylthiophene) from DFT-van der Waals calculations" (Insieme di parole chiave)
• Keywords of "Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals" (Insieme di parole chiave)
• Keywords of "Optimized effective potential method based on spin-resolved components of the second-order correlation energy in density functional theory" (Insieme di parole chiave)
• Parole chiave di "Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes" (Insieme di parole chiave)
• Parole chiave di "Valence electronic structure of the indene molecule: Experiment vs. GW calculations" (Insieme di parole chiave)
• Parole chiave di "Accelerating GW calculations with optimal polarizability basis" (Insieme di parole chiave)
• Parole chiave di "Competitive Hydrogen-Bonding Interactions in Modified Polymer Membranes: A Density Functional Theory Investigation" (Insieme di parole chiave)
• Keywords of "Accurate ionization potential of gold anionic clusters from density functional theory and many-body perturbation theory" (Insieme di parole chiave)
• Keywords of "Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality" (Insieme di parole chiave)
• Keywords of "Highly conductive self-assembled nanoribbons of coordination polymers" (Insieme di parole chiave)
• Keywords of "Interplay between Charge Order, Ferroelectricity, and Ferroelasticity: Tungsten Bronze Structures as a Playground for Multiferroicity" (Insieme di parole chiave)
• Parole chiave di "Relating Energy Level Alignment and Amine-Linked Single Molecule Junction Conductance" (Insieme di parole chiave)
• Parole chiave di "Regioselectivity of arylazide cycloaddition to methyl propiolate in aqueous media: experimental evidences versus local DFT HSAB principle" (Insieme di parole chiave)
• Keywords of "Unit Cell Structure of Crystal Polytypes in InAs and InSb Nanowires" (Insieme di parole chiave)